N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide

C22H31N5 — CID 111742967

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H31N5/c1-23-21(27-13-10-18(16-27)19-14-25-26(2)15-19)24-17-22(11-6-7-12-22)20-8-4-3-5-9-20/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,23,24)
InChIKeyJSXSYUMMTDDBEJ-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.30
Rot. Bonds4

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111742967) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111742967
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H31N5/c1-23-21(27-13-10-18(16-27)19-14-25-26(2)15-19)24-17-22(11-6-7-12-22)20-8-4-3-5-9-20/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,23,24)
InChIKeyJSXSYUMMTDDBEJ-UHFFFAOYSA-N
XLogP3.30
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742343
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119157651
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-(2,2-dimethylcyclopropyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143804
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide (CID 111742967) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCC1(c2ccccc2)CCCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is JSXSYUMMTDDBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-23-21(27-13-10-18(16-27)19-14-25-26(2)15-19)24-17-22(11-6-7-12-22)20-8-4-3-5-9-20/h3-5,8-9,14-15,18H,6-7,10-13,16-17H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 365.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).